(4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium

C23H28N3O4+ — CID 9244393

IUPAC(4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium
SMILESCOc1ccc(N2C(=O)C(=O)N(C[NH+](C)Cc3ccc(C(C)(C)C)cc3)C2=O)cc1
InChIInChI=1S/C23H27N3O4/c1-23(2,3)17-8-6-16(7-9-17)14-24(4)15-25-20(27)21(28)26(22(25)29)18-10-12-19(30-5)13-11-18/h6-13H,14-15H2,1-5H3/p+1
InChIKeyVFJNZFRKKPXFLD-UHFFFAOYSA-O
MW410.49 g/mol
LogP1.96
Rot. Bonds6

About (4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium

(4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium (PubChem CID 9244393) has the molecular formula C23H28N3O4+ and a molecular weight of 410.49 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium
PubChem CID9244393
Molecular FormulaC23H28N3O4+
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name(4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium
SMILESCOc1ccc(N2C(=O)C(=O)N(C[NH+](C)Cc3ccc(C(C)(C)C)cc3)C2=O)cc1
InChIInChI=1S/C23H27N3O4/c1-23(2,3)17-8-6-16(7-9-17)14-24(4)15-25-20(27)21(28)26(22(25)29)18-10-12-19(30-5)13-11-18/h6-13H,14-15H2,1-5H3/p+1
InChIKeyVFJNZFRKKPXFLD-UHFFFAOYSA-O
XLogP1.96
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)methyl-methyl-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9279246
[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 7911380
2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 8597411
1-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 8597408
1-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
CID 9241351
1-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 9193558
1-[2-(4-fluorophenoxy)ethyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
CID 7491794
1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
CID 7888420
1-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
CID 7888512
methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate
CID 9236291
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
CID 7888549
1-(4-methoxyphenyl)-3-[2-(2-methylphenoxy)ethyl]imidazolidine-2,4,5-trione
CID 8597515

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium?
The IUPAC name of (4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium (CID 9244393) is (4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium.
What is the SMILES notation for (4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium?
The canonical SMILES for (4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium is COc1ccc(N2C(=O)C(=O)N(C[NH+](C)Cc3ccc(C(C)(C)C)cc3)C2=O)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium?
The InChIKey is VFJNZFRKKPXFLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O4/c1-23(2,3)17-8-6-16(7-9-17)14-24(4)15-25-20(27)21(28)26(22(25)29)18-10-12-19(30-5)13-11-18/h6-13H,14-15H2,1-5H3/p+1.
What are the key properties of (4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium?
(4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium has a molecular weight of 410.49 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium is sourced from PubChem (CID 9244393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).